LAMMPS (8 Apr 2021)
  using 1 OpenMP thread(s) per MPI task
# 2D overdamped active brownian particle dynamics (ABP)
# with WCA potential

variable        gamma_t string 1.0
variable        gamma_r string 1.0
variable        temp string 1.0
variable        seed equal 1974019
variable        fp string 4.0
variable        params string ${temp}_${gamma_t}_${gamma_r}_${fp}
variable        params string 1.0_${gamma_t}_${gamma_r}_${fp}
variable        params string 1.0_1.0_${gamma_r}_${fp}
variable        params string 1.0_1.0_1.0_${fp}
variable        params string 1.0_1.0_1.0_4.0

units           lj
atom_style      hybrid dipole sphere
WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:156)
dimension       2
newton off

lattice         sq 0.4
Lattice spacing in x,y,z = 1.5811388 1.5811388 1.5811388
region          box block -16 16 -16 16 -0.2 0.2
create_box      1 box
Created orthogonal box = (-25.298221 -25.298221 -0.31622777) to (25.298221 25.298221 0.31622777)
  1 by 1 by 1 MPI processor grid
create_atoms    1 box
Created 1024 atoms
  create_atoms CPU = 0.002 seconds
mass            * 1.0
set             type  * dipole/random ${seed} 1.0
set             type  * dipole/random 1974019 1.0
Setting atom values ...
  1024 settings made for dipole/random
velocity        all create 1.0 1 loop geom

# more careful with neighbors since higher diffusion in abps
neighbor        1.0 bin
neigh_modify    every 1 delay 1 check yes

# WCA potential (purely repulsive)
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 1.1224
pair_modify shift yes

# overdamped brownian dynamics time-step
fix         step all brownian/sphere ${temp} ${seed} gamma_t ${gamma_t} gamma_r ${gamma_r}
fix         step all brownian/sphere 1.0 ${seed} gamma_t ${gamma_t} gamma_r ${gamma_r}
fix         step all brownian/sphere 1.0 1974019 gamma_t ${gamma_t} gamma_r ${gamma_r}
fix         step all brownian/sphere 1.0 1974019 gamma_t 1.0 gamma_r ${gamma_r}
fix         step all brownian/sphere 1.0 1974019 gamma_t 1.0 gamma_r 1.0
# self-propulsion force along the dipole direction
fix         activity all propel/self dipole ${fp}
fix         activity all propel/self dipole 4.0
fix         2 all enforce2d

compute press all pressure NULL virial

thermo_style    custom step pe ke c_press

#equilibration
timestep        0.0000000001
thermo          100
run             5000
Neighbor list info ...
  update every 1 steps, delay 1 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.1224
  ghost atom cutoff = 2.1224
  binsize = 1.0612, bins = 48 48 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton off
      pair build: half/bin/newtoff
      stencil: half/bin/2d/newtoff
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.066 | 5.066 | 5.066 Mbytes
Step PotEng KinEng c_press 
       0            0   0.99902344  -0.53979198 
     100            0 1.026585e+10   -0.5398101 
     200            0 1.0630628e+10  -0.53977393 
     300            0  1.03483e+10  -0.53977041 
     400            0 1.049279e+10  -0.53974314 
     500            0 1.0832067e+10  -0.53979451 
     600            0 1.0403632e+10  -0.53976233 
     700            0 1.0334726e+10  -0.53976174 
     800            0 1.0119596e+10  -0.53969338 
     900            0 1.0786136e+10  -0.53970415 
    1000            0 1.0539036e+10  -0.53974577 
    1100            0 1.0643695e+10  -0.53982431 
    1200            0 1.0234642e+10  -0.53976823 
    1300            0 1.036268e+10  -0.53981454 
    1400            0 1.0605702e+10  -0.53988117 
    1500            0 1.0517916e+10  -0.53989207 
    1600            0 1.0564482e+10  -0.53993016 
    1700            0 1.0460152e+10  -0.53984454 
    1800            0 1.0468566e+10  -0.53985574 
    1900            0 1.0474075e+10  -0.53985439 
    2000            0 1.0683568e+10  -0.53987349 
    2100            0 1.0269077e+10  -0.53990709 
    2200            0 1.0386943e+10  -0.53990068 
    2300            0 1.0406078e+10  -0.53978402 
    2400            0 1.0482072e+10  -0.53980757 
    2500            0 1.0442975e+10  -0.53982657 
    2600            0 1.0292103e+10  -0.53985533 
    2700            0 1.1106453e+10  -0.53991861 
    2800            0 1.0395289e+10  -0.53990138 
    2900            0 1.034021e+10  -0.53992375 
    3000            0 1.0434718e+10  -0.53995566 
    3100            0 1.0194094e+10  -0.53993997 
    3200            0 1.0411552e+10  -0.54000097 
    3300            0 1.0214175e+10  -0.53999884 
    3400            0 1.0434719e+10  -0.54000005 
    3500            0 1.0529638e+10  -0.53998281 
    3600            0 1.0406541e+10  -0.54000141 
    3700            0 1.0577151e+10  -0.54002354 
    3800            0 1.0488249e+10  -0.53996003 
    3900            0 1.0316153e+10  -0.54002024 
    4000            0 1.0491289e+10   -0.5400259 
    4100            0 1.0587981e+10   -0.5399811 
    4200            0 1.0332035e+10  -0.53997951 
    4300            0 1.0776469e+10  -0.53994151 
    4400            0 1.0982142e+10  -0.53983842 
    4500            0 1.0796919e+10   -0.5398414 
    4600            0 1.0324249e+10  -0.53979712 
    4700            0 1.0420899e+10  -0.53981967 
    4800            0 1.0274188e+10  -0.53976759 
    4900            0 1.0411535e+10   -0.5397757 
    5000            0 1.0399215e+10  -0.53980199 
Loop time of 1.34285 on 1 procs for 5000 steps with 1024 atoms

Performance: 0.032 tau/day, 3723.422 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.25309    | 0.25309    | 0.25309    |   0.0 | 18.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068734   | 0.068734   | 0.068734   |   0.0 |  5.12
Output  | 0.0012887  | 0.0012887  | 0.0012887  |   0.0 |  0.10
Modify  | 0.96552    | 0.96552    | 0.96552    |   0.0 | 71.90
Other   |            | 0.05422    |            |       |  4.04

Nlocal:        1024.00 ave        1024 max        1024 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        201.000 ave         201 max         201 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        2112.00 ave        2112 max        2112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2112
Ave neighs/atom = 2.0625000
Neighbor list builds = 0
Dangerous builds = 0
reset_timestep  0


# MSD
compute         msd  all msd

thermo_style    custom step temp epair c_msd[*] c_press


timestep        0.00001
thermo          1000

# main run
run             20000
Per MPI rank memory allocation (min/avg/max) = 5.441 | 5.441 | 5.441 Mbytes
Step Temp E_pair c_msd[1] c_msd[2] c_msd[3] c_msd[4] c_press 
       0 1.0409381e+10            0            0            0            0            0  -0.53980199 
    1000    107022.73 0.0080050427  0.020451432  0.021388798            0   0.04184023  -0.54900967 
    2000    107475.82  0.017262846  0.040669645  0.044251149            0  0.084920794  -0.42740968 
    3000    105388.35  0.042257875  0.062828995   0.05845782            0   0.12128682  -0.31792184 
    4000    106238.38  0.052733384  0.079036841  0.079396453            0   0.15843329  -0.24243699 
    5000    102904.54  0.088524456  0.095977642  0.099533961            0    0.1955116 -0.093468615 
    6000    105274.15  0.065334999   0.11591691   0.11675531            0   0.23267222  -0.21904478 
    7000    108903.41   0.06724271   0.13694218   0.13914947            0   0.27609164  -0.15913012 
    8000    101451.44  0.097201152   0.15704893   0.16178845            0   0.31883738 -0.055786965 
    9000    106808.72  0.084301668   0.18029391     0.175753            0    0.3560469  0.014898739 
   10000    107381.19  0.088583354    0.2000753   0.19569789            0   0.39577319   0.19417596 
   11000    102105.78  0.081066654   0.22042599   0.21914042            0   0.43956641  0.060574143 
   12000    105384.94  0.098716908   0.24382064   0.24673594            0   0.49055657   0.17067875 
   13000    107479.53  0.099989043   0.26942088   0.27207566            0   0.54149654   0.25514896 
   14000    102938.12  0.093252916   0.28529564   0.28698837            0   0.57228401   0.19976355 
   15000    104408.02   0.11900926   0.31291315   0.31195058            0   0.62486373   0.36956014 
   16000    103447.68   0.09627777   0.34145225   0.33159885            0    0.6730511   0.29857404 
   17000    108400.05   0.11433561   0.36561966   0.36068301            0   0.72630267   0.41922801 
   18000    103363.68   0.11040153   0.38709746   0.39228677            0   0.77938423   0.38111686 
   19000    103310.43   0.10660536   0.41406235   0.40975085            0    0.8238132   0.36022184 
   20000     102692.1   0.13517651   0.43870812   0.44138776            0   0.88009588   0.51144366 
Loop time of 5.66207 on 1 procs for 20000 steps with 1024 atoms

Performance: 3051.889 tau/day, 3532.279 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.3123     | 1.3123     | 1.3123     |   0.0 | 23.18
Neigh   | 0.011856   | 0.011856   | 0.011856   |   0.0 |  0.21
Comm    | 0.2747     | 0.2747     | 0.2747     |   0.0 |  4.85
Output  | 0.0011516  | 0.0011516  | 0.0011516  |   0.0 |  0.02
Modify  | 3.8451     | 3.8451     | 3.8451     |   0.0 | 67.91
Other   |            | 0.2169     |            |       |  3.83

Nlocal:        1024.00 ave        1024 max        1024 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        184.000 ave         184 max         184 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        2558.00 ave        2558 max        2558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2558
Ave neighs/atom = 2.4980469
Neighbor list builds = 23
Dangerous builds = 0
Total wall time: 0:00:07
